Minimum Basis Wavefunctions for Water

Abstract

Molecular‐orbital wavefunctions are obtained for the water molecule with a minimum set of Slater orbitals. Earlier calculations by Ellison and Shull and by Bersohn are repeated and corrected. The dissociation energy, equilibrium angle, and deuteron quadrupole coupling constants differ considerably from the earlier results. The orbital exponent values are optimized at a sufficient number of geometries to determine a set of force constants. Good agreement results for the bond stretching constant, but not for the bond bending constant. Calculations are also done with the molecule in a linear geometry.